1,5-dimethyl-4-[[(4S)-3-methyl-5-oxo-1-(pyridine-4-carbonyl)-4H-pyrazol-4-yl]diazenyl]-2-phenylpyrazol-3-one

C21H19N7O3 — CID 98537888

IUPAC1,5-dimethyl-4-[[(4S)-3-methyl-5-oxo-1-(pyridine-4-carbonyl)-4H-pyrazol-4-yl]diazenyl]-2-phenylpyrazol-3-one
SMILESCC1=NN(C(=O)c2ccncc2)C(=O)[C@H]1/N=N/c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C21H19N7O3/c1-13-17(20(30)27(25-13)19(29)15-9-11-22-12-10-15)23-24-18-14(2)26(3)28(21(18)31)16-7-5-4-6-8-16/h4-12,17H,1-3H3/b24-23+/t17-/m0/s1
InChIKeyPPLIHMCGXWXRRN-LRDZBDLTSA-N
MW417.43 g/mol
LogP2.39
Rot. Bonds4

About 1,5-dimethyl-4-[[(4S)-3-methyl-5-oxo-1-(pyridine-4-carbonyl)-4H-pyrazol-4-yl]diazenyl]-2-phenylpyrazol-3-one

1,5-dimethyl-4-[[(4S)-3-methyl-5-oxo-1-(pyridine-4-carbonyl)-4H-pyrazol-4-yl]diazenyl]-2-phenylpyrazol-3-one (PubChem CID 98537888) has the molecular formula C21H19N7O3 and a molecular weight of 417.43 g/mol. Its IUPAC name is 1,5-dimethyl-4-[[(4S)-3-methyl-5-oxo-1-(pyridine-4-carbonyl)-4H-pyrazol-4-yl]diazenyl]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name1,5-dimethyl-4-[[(4S)-3-methyl-5-oxo-1-(pyridine-4-carbonyl)-4H-pyrazol-4-yl]diazenyl]-2-phenylpyrazol-3-one
PubChem CID98537888
Molecular FormulaC21H19N7O3
Molecular Weight417.43 g/mol
Exact Mass417.15
IUPAC Name1,5-dimethyl-4-[[(4S)-3-methyl-5-oxo-1-(pyridine-4-carbonyl)-4H-pyrazol-4-yl]diazenyl]-2-phenylpyrazol-3-one
SMILESCC1=NN(C(=O)c2ccncc2)C(=O)[C@H]1/N=N/c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C21H19N7O3/c1-13-17(20(30)27(25-13)19(29)15-9-11-22-12-10-15)23-24-18-14(2)26(3)28(21(18)31)16-7-5-4-6-8-16/h4-12,17H,1-3H3/b24-23+/t17-/m0/s1
InChIKeyPPLIHMCGXWXRRN-LRDZBDLTSA-N
XLogP2.39
TPSA114.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[(4S)-3-methyl-5-oxo-1-(pyridine-4-carbonyl)-4H-pyrazol-4-yl]diazenyl]phenyl]sulfonylacetamide
CID 98537868
4-[(1-benzoyl-3-methyl-5-oxo-4H-pyrazol-4-yl)diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide
CID 46226710
2-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,3-diphenylguanidine
CID 2140220
(4S)-3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazole-1-carbothioamide
CID 92539911
4-[(4-benzoylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
CID 3106399
4-(diethylaminodiazenyl)-1,5-dimethyl-2-phenylpyrazol-3-one
CID 785550
[4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2-ethoxyphenyl] pyridine-4-carboxylate
CID 154585357
2-[[(4R)-1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid
CID 98118125
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7783629
4-[[(4S)-1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-N-pyrimidin-2-ylbenzenesulfonamide
CID 98542324
4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 11023207
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[[(4S)-3-methyl-5-oxo-1-(pyridine-4-carbonyl)-4H-pyrazol-4-yl]diazenyl]-2-phenylpyrazol-3-one?
The IUPAC name of 1,5-dimethyl-4-[[(4S)-3-methyl-5-oxo-1-(pyridine-4-carbonyl)-4H-pyrazol-4-yl]diazenyl]-2-phenylpyrazol-3-one (CID 98537888) is 1,5-dimethyl-4-[[(4S)-3-methyl-5-oxo-1-(pyridine-4-carbonyl)-4H-pyrazol-4-yl]diazenyl]-2-phenylpyrazol-3-one.
What is the SMILES notation for 1,5-dimethyl-4-[[(4S)-3-methyl-5-oxo-1-(pyridine-4-carbonyl)-4H-pyrazol-4-yl]diazenyl]-2-phenylpyrazol-3-one?
The canonical SMILES for 1,5-dimethyl-4-[[(4S)-3-methyl-5-oxo-1-(pyridine-4-carbonyl)-4H-pyrazol-4-yl]diazenyl]-2-phenylpyrazol-3-one is CC1=NN(C(=O)c2ccncc2)C(=O)[C@H]1/N=N/c1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of 1,5-dimethyl-4-[[(4S)-3-methyl-5-oxo-1-(pyridine-4-carbonyl)-4H-pyrazol-4-yl]diazenyl]-2-phenylpyrazol-3-one?
The InChIKey is PPLIHMCGXWXRRN-LRDZBDLTSA-N. The full InChI is InChI=1S/C21H19N7O3/c1-13-17(20(30)27(25-13)19(29)15-9-11-22-12-10-15)23-24-18-14(2)26(3)28(21(18)31)16-7-5-4-6-8-16/h4-12,17H,1-3H3/b24-23+/t17-/m0/s1.
What are the key properties of 1,5-dimethyl-4-[[(4S)-3-methyl-5-oxo-1-(pyridine-4-carbonyl)-4H-pyrazol-4-yl]diazenyl]-2-phenylpyrazol-3-one?
1,5-dimethyl-4-[[(4S)-3-methyl-5-oxo-1-(pyridine-4-carbonyl)-4H-pyrazol-4-yl]diazenyl]-2-phenylpyrazol-3-one has a molecular weight of 417.43 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[[(4S)-3-methyl-5-oxo-1-(pyridine-4-carbonyl)-4H-pyrazol-4-yl]diazenyl]-2-phenylpyrazol-3-one is sourced from PubChem (CID 98537888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).